title: Do π-π stacking interactions really play a role in the magnetic coupling mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) complexes? An ab initio inspection.
abstract: The magnetic properties of two bis-acetate binuclear copper(II) complexes, namely [Cu2(μ2-CH3COO)2(bpydiol-H)2(H2O)2] (bpydiol-H = mono deprotonated 2,2'-bipyridine-3,3'-diol) and [Cu2(μ2-CH3COO)2(phen)2(H2O)2](2+) (phen = 1,10-phenantroline), is revisited using ab initio wave function-based calculations (CASSCF, DDCI). Thanks to an analysis of the magnetic exchange coupling based on localized orbitals, it is shown that, unlike stated in the original work [C. Hou et al. Dalton Trans. 2008, 5970], π-π interactions do not contribute to the overall antiferromagnetism character of these complexes.
authors.affiliation: C8-Fac. Ciências, University de Lisboa, Campo Grande, 1749-016 Lisbon, Portugal.
authors.forename: Nuno A G
authors.initials: NA
authors.lastname: Bandeira
authors.forename: Daniel
authors.initials: D
authors.lastname: Maynau
authors.forename: Vincent
authors.initials: V
authors.lastname: Robert
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic